4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C26H29Cl2F3N4O2 — CID 44529165

IUPAC4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29Cl2F3N4O2/c27-22-10-4-19(18-23(22)28)5-11-24(36)32-12-2-1-3-13-34-14-16-35(17-15-34)25(37)33-21-8-6-20(7-9-21)26(29,30)31/h4-11,18H,1-3,12-17H2,(H,32,36)(H,33,37)/b11-5+
InChIKeyFSOMMSGQRZRBMI-VZUCSPMQSA-N
MW557.44 g/mol
LogP6.16
Rot. Bonds9

About 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 44529165) has the molecular formula C26H29Cl2F3N4O2 and a molecular weight of 557.44 g/mol. Its IUPAC name is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID44529165
Molecular FormulaC26H29Cl2F3N4O2
Molecular Weight557.44 g/mol
Exact Mass556.16
IUPAC Name4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H29Cl2F3N4O2/c27-22-10-4-19(18-23(22)28)5-11-24(36)32-12-2-1-3-13-34-14-16-35(17-15-34)25(37)33-21-8-6-20(7-9-21)26(29,30)31/h4-11,18H,1-3,12-17H2,(H,32,36)(H,33,37)/b11-5+
InChIKeyFSOMMSGQRZRBMI-VZUCSPMQSA-N
XLogP6.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 44529165) is 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is FSOMMSGQRZRBMI-VZUCSPMQSA-N. The full InChI is InChI=1S/C26H29Cl2F3N4O2/c27-22-10-4-19(18-23(22)28)5-11-24(36)32-12-2-1-3-13-34-14-16-35(17-15-34)25(37)33-21-8-6-20(7-9-21)26(29,30)31/h4-11,18H,1-3,12-17H2,(H,32,36)(H,33,37)/b11-5+.
What are the key properties of 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 557.44 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 44529165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).